| PUBCHEM ID |
91810694
|
| UNII |
7QCI92WN4P
|
| Preferred Term |
MILNACIPRAN CARBAMOYL O-GLUCURONIDE, L-
|
| CAS |
1446438-98-7
|
| INCHIKEY |
CJQUAXXSVBPRHH-GFAIEWKQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(CC)C([C@]1([C@@H](CNC(O[C@H]([C@H]([C@@H]([C@H]2O)O)O)O[C@H]2C(O)=O)=O)C1)c1ccccc1)=O
|
| Total Surface Area |
331,64
|
| Relative PSA |
0,38153
|
| TPSA |
165,86
|
| cLogS |
-2,363
|
| MW |
466,485
|
| cLogP |
-0,7595
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-6,9683
|
| DrugScore |
0,386206036506691
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2475
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4725
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3336
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7014
|
| Carcinogenicity (Three-class) |
Non-required
|
